PNOF5#
Warning: MAD value is too high for system 31 in set MB16-43 and was excluded
Warning: MAD value is too high for system 10 in set HAL59 and was excluded
Warning: MAD value is too high for system 45 in set HAL59 and was excluded
Warning: MAD value is too high for system 4 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 3 in set BH76RC and was excluded
Warning: MAD value is too high for system 12 in set YBDE18 and was excluded
Warning: MAD value is too high for system 11 in set YBDE18 and was excluded
Warning: MAD value is too high for system 12 in set WATER27 and was excluded
Mean Absolute Deviation (MAD) of the set
Computed as the sum of all Absolute Deviations (AD) divided by 30 (the number of reactions on the set).
MAD ‘Diet050’ = ‘16.18’ kcal/mol
Contribution of each subset to Mean Absolute Deviation of the set
The following plot indicates the contribution of each subset to the MAD of the whole set.
Computed as the sum of the Absolute Deviations of each subset divided by 30.
The sum of each bar result in MAD_’Diet050’
Mean Absolute Deviation per subset
The following plot indicates the MAD of each subset.
Computed as the sum of the Absolute Deviations of each subset divided by the number of reactions in the subset.
/home/jfhlewyee/anaconda3/envs/jb/lib/python3.13/site-packages/numpy/_core/fromnumeric.py:3860: RuntimeWarning: Mean of empty slice.
return _methods._mean(a, axis=axis, dtype=dtype,
/home/jfhlewyee/anaconda3/envs/jb/lib/python3.13/site-packages/numpy/_core/_methods.py:145: RuntimeWarning: invalid value encountered in scalar divide
ret = ret.dtype.type(ret / rcount)